[1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-3-phenyl-2-thiophen-2-yl-propanoate

Systemtic Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-oxidanyl-3-phenyl-2-thiophen-2-yl-propanoate Openeye Name: [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-3-yl] 2-hydroxy-3-phenyl-2-(2-thienyl)propanoate CAS Name: 2-hydroxy-3-phenyl-2-thiophen-2-ylpropanoic acid [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] ester IUPAC Name: [1-(3-thiophen-2-ylpropyl)-1-azoniabicyclo[2.2.2]octan-3-yl] 2-hydroxy-3-phenyl-2-thiophen-2-ylpropanoate Traditional Name: 2-hydroxy-3-phenyl-2-(2-thienyl)propionic acid [1-[3-(2-thienyl)propyl]quinuclidin-1-ium-3-yl] ester Formula: C27H32NO3S2+ MolecularWeight: 482.67788

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Descriptors Computed from Structure

Canonical SMILES:

C1C[N+]2(CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)(C4=CC=CS4)O)CCCC5=CC=CS5

Isomeric SMILES

C1C[N+]2(CCC1C(C2)OC(=O)C(CC3=CC=CC=C3)(C4=CC=CS4)O)CCCC5=CC=CS5

InChI

InChI=1S/C27H32NO3S2/c29-26(27(30,25-11-6-18-33-25)19-21-7-2-1-3-8-21)31-24-20-28(15-12-22(24)13-16-28)14-4-9-23-10-5-17-32-23/h1-3,5-8,10-11,17-18,22,24,30H,4,9,12-16,19-20H2/q+1